Molecular simulation of adsorption of gases on nanotubes

Abstract

Molecular simulation poses a unique advantage as a technique to understand the physical phenomena at the nanoscale, as it provides an utmost level of control over the relevant variables. The available molecular simulation methods for the modelling of adsorption of gases in single-walled carbon nanotubes are reviewed. Special emphasis is given to the adsorption of low molecular weight gases within classical (non-quantum) scenarios and an overview of commonly employed intermolecular potentials, methodologies and recent results is provided. While the adsorption characteristics of fluids on nanotubes have some parallels with other carbon adsorbents, their one-dimensional morphology contributes to some of the unique adsorption properties described here. Additionally, the effect of interstitial and exohedral adsorption is discussed. © 2010 Springer Science+Business Media B.V.